GENERAL INFO

Title: 000080552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -439.634079249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7712 -1.6620 -3.0137 5.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1936 -54.3965 -61.6347 4.0105 3.6842 -1.2707

JOB |

Energies

Energy Value Units
SCF Done: -439.634081051 Eh
Zero-point correction 0.150535 Eh
Thermal correction to Energy 0.159996 Eh
Thermal correction to Enthalpy 0.160940 Eh
Thermal correction to Gibbs Free Energy 0.114099 Eh
Sum of electronic and zero-point Energies -439.483546 Eh
Sum of electronic and thermal Energies -439.474085 Eh
Sum of electronic and thermal Enthalpies -439.473141 Eh
Sum of electronic and thermal Free Energies -439.519982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6871 -2.9990 1.8659 5.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7664 -55.4486 -60.0544 -4.3033 1.5583 3.8113

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